Diafenthiuron (CHEM045839)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:44:49 UTC
Update Date2026-03-26 20:40:48 UTC
Accession NumberCHEM045839
Identification
Common NameDiafenthiuron
ClassSmall Molecule
DescriptionAn aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a (tert-butylcarbamothioyl)nitrilo group. An agricultural proinsecticide which is used to control mites, aphids and whitefly in cotton.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(2,6-Diisopropyl-4-phenoxyphenyl)-1-tert-butylthioureaChEBI
CG 167ChEBI
CGA 106630ChEBI
N-(2,6-Bis(1-methylethyl)-4-phenoxyphenyl)-n'-(1,1-dimethylethyl)thioureaChEBI
PegasusChEBI
PoloChEBI
N-Tert-butyl-n'-[4-phenoxy-2,6-bis(propan-2-yl)phenyl]carbamimidothioateGenerator
Chemical FormulaC23H32N2OS
Average Molecular Mass384.580 g/mol
Monoisotopic Mass384.224 g/mol
CAS Registry Number80060-09-9
IUPAC NameN-tert-butyl-N'-[4-phenoxy-2,6-bis(propan-2-yl)phenyl]carbamimidothioic acid
Traditional NameN-tert-butyl-N'-(2,6-diisopropyl-4-phenoxyphenyl)carbamimidothioic acid
SMILESCC(C)C1=CC(OC2=CC=CC=C2)=CC(C(C)C)=C1N=C(S)NC(C)(C)C
InChI IdentifierInChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27)
InChI KeyWOWBFOBYOAGEEA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Cumene
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Isothiourea
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP6.32ALOGPS
logP8.67ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)0.27ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area33.62 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity119.8 m³·mol⁻¹ChemAxon
Polarizability44.08 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-4039000000-37fbfbc53967d1558d90Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0019000000-bf505b61ef9983a48fa5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hr9-2179000000-4dc6af8c5237b3070453Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06di-9530000000-3811fc322c59e69d4b80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-6958000000-046fd05b36558932fdf2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-8390000000-35cdc73ca6e4ffb732daSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9200000000-14be082f5bb339772726Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0039000000-16751badc31638ab4b82Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2093000000-025fd6718a20fa26d888Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9384000000-d7405c3a7cf602ebb1ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0039000000-d7a7f19a0814aab8d6ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014l-7196000000-1ca79543c493ab38edc3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9010000000-be91668b41f33ab011f5Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0251124
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID2298854
ChEBI ID39299
PubChem Compound IDNot Available
Kegg Compound IDC18781
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11997978
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12012060
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20069631
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22195761
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25161588
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=29957367
7.